GENERAL INFO

Title: 000206993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H9N3O6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1229.03525556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4161 4.5249 -0.4418 9.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6243 -145.0932 -144.1630 15.7841 3.9911 0.4791

JOB |

Energies

Energy Value Units
SCF Done: -1229.03524546 Eh
Zero-point correction 0.227308 Eh
Thermal correction to Energy 0.247453 Eh
Thermal correction to Enthalpy 0.248397 Eh
Thermal correction to Gibbs Free Energy 0.174930 Eh
Sum of electronic and zero-point Energies -1228.807938 Eh
Sum of electronic and thermal Energies -1228.787793 Eh
Sum of electronic and thermal Enthalpies -1228.786849 Eh
Sum of electronic and thermal Free Energies -1228.860316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1598 -4.9369 -0.7393 9.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5383 -143.1953 -143.9615 -14.8766 -7.9329 0.6916

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